1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine

C17H28BrNO — CID 102772493

IUPAC1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine
SMILESCCCCC(CC)COCc1ccc(CNC)cc1Br
InChIInChI=1S/C17H28BrNO/c1-4-6-7-14(5-2)12-20-13-16-9-8-15(11-19-3)10-17(16)18/h8-10,14,19H,4-7,11-13H2,1-3H3
InChIKeyDCCAQZBKHRGZPA-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.90
Rot. Bonds10

About 1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine

1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine (PubChem CID 102772493) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine
PubChem CID102772493
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine
SMILESCCCCC(CC)COCc1ccc(CNC)cc1Br
InChIInChI=1S/C17H28BrNO/c1-4-6-7-14(5-2)12-20-13-16-9-8-15(11-19-3)10-17(16)18/h8-10,14,19H,4-7,11-13H2,1-3H3
InChIKeyDCCAQZBKHRGZPA-UHFFFAOYSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(2-ethylhexoxymethyl)aniline
CID 54918608
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
N-[[4-(2-ethylhexoxymethyl)phenyl]methyl]ethanamine
CID 63491260
1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine
CID 102772439
N-[[3-(2-ethylhexoxymethyl)phenyl]methyl]ethanamine
CID 63490215
1-[3-bromo-4-(2-ethylbutoxy)phenyl]-N-methylmethanamine
CID 82927336
N-[[2-(2-ethylhexoxymethyl)phenyl]methyl]ethanamine
CID 63490739
1-[3-bromo-4-[(3-methoxyphenyl)methoxymethyl]phenyl]-N-methylmethanamine
CID 102772273
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539
4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile
CID 43128128
1-tert-butyl-4-(2-ethylhexoxymethyl)benzene
CID 134220783
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine (CID 102772493) is 1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine is CCCCC(CC)COCc1ccc(CNC)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine?
The InChIKey is DCCAQZBKHRGZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-4-6-7-14(5-2)12-20-13-16-9-8-15(11-19-3)10-17(16)18/h8-10,14,19H,4-7,11-13H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine?
1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine has a molecular weight of 342.32 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 102772493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).